Mol:FL3FAAGS0010

From Metabolomics.JP
Jump to: navigation, search

FL3FAAGS0010.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 35  0  0  0  0  0  0  0  0999 V2000 
   -0.6352   -0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6352   -1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0792   -1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7935   -1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7935   -0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0792    0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5079   -1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2224   -1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2224   -0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5079    0.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5079   -2.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9364    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6645   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3926    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3926    0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6645    1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9364    0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3493    0.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0792   -2.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.1204    1.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.8961    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2340   -0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2585   -0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3604   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0291    0.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7940   -0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.7077    0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.1204   -0.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4235   -0.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3478    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3478    2.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6113    2.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  1 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  1  0  0  0 
 24 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 18  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 26 30  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  3  30  31  32 
M  SBL   1  1  35 
M  SMT   1 ^ COOH 
M  SBV   1  35    0.5538   -1.1608 
S  SKP  5 
ID	FL3FAAGS0010 
FORMULA	C21H18O11 
EXACTMASS	446.084911418 
AVERAGEMASS	446.36102 
SMILES	C(C(Oc(c4)cc(c(c4O)3)OC(=CC(=O)3)c(c2)ccc(O)c2)1)(O)C(O)C(C(C(O)=O)O1)O 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox